Geometry & MOs

Info

ID:

426195

PubChem CID:

135142363

Reduced:

ClO2N3C22H30 (1)

Stoich.:

AB2C3D22E30 (1)

Weight, g/mol:

647.234845

ΔHf, kcal/mol:

-71.87

Dipole, Da:

1.55

IP(EA), eV:

 -8.2(0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)-N-(1,2-thiazol-4-yl)propanamide

Drug info:

PubChemData

Smile

CCN(C1=C(C(=C(C=C1)[C@@H](CC(=O)OCC)C2=CC(=C(C=C2)C)CCl)C)N)N

DOS

IR

Vibrations